[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C26H38O6 — CID 124897295

IUPAC[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C26H38O6/c1-15(27)30-18-9-12-26(6)23-19(10-11-24(26,4)13-18)20-7-8-22(32-17(3)29)25(20,5)14-21(23)31-16(2)28/h8,18-21,23H,7,9-14H2,1-6H3/t18-,19+,20-,21+,23+,24+,25+,26-/m1/s1
InChIKeyNWOUTDZVRWQQMQ-PVLNOBGISA-N
MW446.58 g/mol
LogP4.95
Rot. Bonds3

About [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124897295) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124897295
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C26H38O6/c1-15(27)30-18-9-12-26(6)23-19(10-11-24(26,4)13-18)20-7-8-22(32-17(3)29)25(20,5)14-21(23)31-16(2)28/h8,18-21,23H,7,9-14H2,1-6H3/t18-,19+,20-,21+,23+,24+,25+,26-/m1/s1
InChIKeyNWOUTDZVRWQQMQ-PVLNOBGISA-N
XLogP4.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 124897295) is [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C.
What is the InChIKey of [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NWOUTDZVRWQQMQ-PVLNOBGISA-N. The full InChI is InChI=1S/C26H38O6/c1-15(27)30-18-9-12-26(6)23-19(10-11-24(26,4)13-18)20-7-8-22(32-17(3)29)25(20,5)14-21(23)31-16(2)28/h8,18-21,23H,7,9-14H2,1-6H3/t18-,19+,20-,21+,23+,24+,25+,26-/m1/s1.
What are the key properties of [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 446.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124897295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).